Dear Prof.Blaha; According to your previous explanations, I get that I can substitute the M_mn matrix with density in WEN2k besides a phase factor. but I think doing this substitution is not true since I think c_n,k2 is more different from c_n,k1 (more than in a phase factor). maybe I don't think correctly! M_mn interstitial(k1,k2)=<u_m,k1|u_n,k2>= sigma_ij{c*_m,k1(Gi) * theta(Gi-Gj) * c_n,k2(Gj)} density = sigma_ij{c*_m,k1(Gi) * theta(Gi-Gj) * c_n,k1(Gj)}
Would you please guide me that if I forget the "Stars" and 1-want to extract all of the c(G)_n,k coefficients and 2-want to find the correspondence between them and the k-points & n( band index) what should I do? You guidelines is appreciated like your previous favor. With my best regards, Fatemeh -- +------------------------------------------------------------------------------+ |Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir | |Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 | |ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 | +----------Physics Department, Isfahan University of Technology, Iran----------+